BioLiP

PDB

BioLiP

PDB CCD ID:

YM4

Number of entries in BioLiP:

Chemical formula:

C26 H31 Br N8 O

InChI:

InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)

InChIKey:

GFLQCBTXTRCREJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6CCN(Cc5noc(c5)C)CC6
OpenEye OEToolkits 1.6.1	Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6)C)Br
CACTVS 3.352	CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3

Name:

6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE

ChEMBL:

CHEMBL1236904

ZINC:

ZINC000058661275

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).